(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide

C15H14ClN3O — CID 110208393

IUPAC(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCCc1cncnc1
InChIInChI=1S/C15H14ClN3O/c16-14-4-2-1-3-13(14)5-6-15(20)19-8-7-12-9-17-11-18-10-12/h1-6,9-11H,7-8H2,(H,19,20)/b6-5+
InChIKeyHROCMPSJUXZLPW-AATRIKPKSA-N
MW287.75 g/mol
LogP2.50
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide (PubChem CID 110208393) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide
PubChem CID110208393
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCCc1cncnc1
InChIInChI=1S/C15H14ClN3O/c16-14-4-2-1-3-13(14)5-6-15(20)19-8-7-12-9-17-11-18-10-12/h1-6,9-11H,7-8H2,(H,19,20)/b6-5+
InChIKeyHROCMPSJUXZLPW-AATRIKPKSA-N
XLogP2.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 77022306
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491
(E)-3-(2-chlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1346266
(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
(E)-3-(2-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
CID 50874871
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
(E)-3-(2,6-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 732568
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide (CID 110208393) is (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCCc1cncnc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide?
The InChIKey is HROCMPSJUXZLPW-AATRIKPKSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-14-4-2-1-3-13(14)5-6-15(20)19-8-7-12-9-17-11-18-10-12/h1-6,9-11H,7-8H2,(H,19,20)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide has a molecular weight of 287.75 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide is sourced from PubChem (CID 110208393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).